Einecs 299-176-1 (C17H6F31O4P)

Structural Information

Molecular Formula

SMILES

C(COP(=O)(O)O)C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C17H6F31O4P/c18-3(19,1-2-52-53(49,50)51)5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)14(39,40)12(35,36)10(31,32)8(27,28)6(23,24)4(20,16(43,44)45)17(46,47)48/h1-2H2,(H2,49,50,51)

InChIKey

JXRICVNTWCQEIT-UHFFFAOYSA-N

Compound name

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,16,16,16-octacosafluoro-15-(trifluoromethyl)hexadecyl] dihydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	894.958146	233.0
[M+Na]+	916.940088	232.8
[M-H]-	892.943594	246.5
[M+NH4]+	911.984693	244.5
[M+K]+	932.914028	248.1
[M+H-H2O]+	876.948130	214.3
[M+HCOO]-	938.949071	247.0
[M+CH3COO]-	952.964721	273.3
[M+Na-2H]-	914.925536	232.0
[M]+	893.95032142	230.2
[M]-	893.95141858	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

894.958146

233.0

[M+Na]+

916.940088

232.8

[M-H]-

892.943594

246.5

[M+NH4]+

911.984693

244.5

[M+K]+

932.914028

248.1

[M+H-H2O]+

876.948130

214.3

[M+HCOO]-

938.949071

247.0

[M+CH3COO]-

952.964721

273.3

[M+Na-2H]-

914.925536

232.0

[M]+

893.95032142

230.2

[M]-

893.95141858

230.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 299-176-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe